GENERAL INFO

Title: Etoxazole_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343136
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23F2NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1219.33581266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 0.5377 -1.0360 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5947 -142.0288 -161.3941 -15.5361 0.2724 0.9733

JOB |

Energies

Energy Value Units
SCF Done: -1219.33581266 Eh
Zero-point correction 0.399051 Eh
Thermal correction to Energy 0.423585 Eh
Thermal correction to Enthalpy 0.424529 Eh
Thermal correction to Gibbs Free Energy 0.342585 Eh
Sum of electronic and zero-point Energies -1218.936762 Eh
Sum of electronic and thermal Energies -1218.912228 Eh
Sum of electronic and thermal Enthalpies -1218.911283 Eh
Sum of electronic and thermal Free Energies -1218.993228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 0.5377 -1.0360 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5947 -142.0288 -161.3941 -15.5361 0.2724 0.9733

JOB |

Energies

Energy Value Units
SCF Done: -1219.33581266 Eh

Energy Value Units
HF -1219.3358127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8346 0.5377 -1.0360 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5947 -142.0288 -161.3941 -15.5361 0.2724 0.9733

JOB |

Energies

Energy Value Units
SCF Done: -1219.33581266 Eh

Energy Value Units
HF -1219.3358127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8346 0.5377 -1.0360 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5947 -142.0288 -161.3941 -15.5361 0.2724 0.9733

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1219.41870685 Eh

Energy Value Units
HF -1219.4187068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7828 0.6150 -1.0339 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7340 -141.9213 -160.6723 -14.7201 0.1116 0.8710

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